Extracting Features of Active Transition Metal Electrodes for NO Electroreduction with Catalytic Matrices
Eleonora Romeo, María Fernanda Lezana-Muralles, Francesc Illas, Federico Calle‐Vallejo
Abstract
High Resolution Image Download MS PowerPoint Slide Electrocatalytic reduction of oxidized nitrogen compounds (NO x ) promises to help rebalance the nitrogen cycle. It is widely accepted that nitrate reduction to NH 4 + /NH 3 involves NO as an intermediate, and NO hydrogenation is the potential-limiting step of NO reduction. Whether *NO hydrogenates to *NHO or *NOH is still a matter of debate, which makes it difficult to optimize catalysts for NO x electroreduction. Here, “ catalytic matrices ” are used to swiftly extract features of active transition metal catalysts for NO electroreduction. The matrices show that active catalysts statistically stabilize *NHO over *NOH and have undercoordinated sites. Besides, square-symmetry active sites with Cu and other elements may prove active for NO electroreduction. Finally, multivariate regressions are able to reproduce the main features found by the matrices, which opens the door for more sophisticated machine-learning studies. In sum, catalytic matrices may ease the analysis of complex electrocatalytic reactions on multifaceted materials.